Information card for entry 1516247

Structure parameters

• Common name: 1alpha,6alpha-4,4,8,8-tetramethyl-2-oxobicyclo(4.2.0)octane- 7,7-dicarbonitrile
• Chemical name: 1α,6α-4,4,8,8-tetramethyl-2-oxobicyclo[4.2.0]octane-7,7-dicarbonitrile
• Formula: C14 H18 N2 O
• Calculated formula: C14 H18 N2 O
• SMILES: O=C1[C@H]2[C@@H](CC(C1)(C)C)C(C2(C)C)(C#N)C#N.O=C1[C@@H]2[C@H](CC(C1)(C)C)C(C2(C)C)(C#N)C#N
• Title of publication: Photocycloaddition of cyclohex-2-enones to alkylidenemalononitriles (1,1-dicyanoalkenes).
• Authors of publication: Lohmeyer, Britta; Margaretha, Paul
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2005
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 637 - 640
• a: 18.7448 ± 0.0014 Å
• b: 6.7681 ± 0.0005 Å
• c: 22.9068 ± 0.0017 Å
• α: 90°
• β: 111.483 ± 0.001°
• γ: 90°
• Cell volume: 2704.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No